2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine

C16H27NO3S — CID 106729723

IUPAC2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine
SMILESCCCS(=O)(=O)CCC(CNC)Cc1ccc(OC)cc1
InChIInChI=1S/C16H27NO3S/c1-4-10-21(18,19)11-9-15(13-17-2)12-14-5-7-16(20-3)8-6-14/h5-8,15,17H,4,9-13H2,1-3H3
InChIKeyAVVFFGUHULSARP-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.29
Rot. Bonds10

About 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine

2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine (PubChem CID 106729723) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine
PubChem CID106729723
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine
SMILESCCCS(=O)(=O)CCC(CNC)Cc1ccc(OC)cc1
InChIInChI=1S/C16H27NO3S/c1-4-10-21(18,19)11-9-15(13-17-2)12-14-5-7-16(20-3)8-6-14/h5-8,15,17H,4,9-13H2,1-3H3
InChIKeyAVVFFGUHULSARP-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)methyl]-N-methylhexan-1-amine
CID 55083396
5-methoxy-2-[(4-methoxyphenyl)methyl]-N-methylpentan-1-amine
CID 62516781
N,4-dimethyl-2-(2-propylsulfonylethyl)pentan-1-amine
CID 106729640
5-ethylsulfonyl-2-[(4-methoxyphenyl)methyl]pentan-1-amine
CID 65097604
2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734361
4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
CID 62515732
2-[(4-methoxyphenyl)methyl]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 62514535
2-[(3-bromophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 62515402
2-[(4-iodophenyl)methyl]-N-methylpentan-1-amine
CID 65488914
2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine
CID 106456658
2-[(4-methoxyphenyl)methyl]-N-methyl-5-(oxolan-2-yl)pentan-1-amine
CID 65166606
2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
CID 62515746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine (CID 106729723) is 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine is CCCS(=O)(=O)CCC(CNC)Cc1ccc(OC)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine?
The InChIKey is AVVFFGUHULSARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-10-21(18,19)11-9-15(13-17-2)12-14-5-7-16(20-3)8-6-14/h5-8,15,17H,4,9-13H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine?
2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine has a molecular weight of 313.46 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine is sourced from PubChem (CID 106729723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).